MMsINC Database Search


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MMsINC code: MMs03290658

Type: Neutral
Formula: C₁₀H₁₃N₃

SMILES:

[nH]1c2cc(ccc2nc1N(C)C)C

InChI:

InChI=1/C10H13N3/c1-7-4-5-8-9(6-7)12-10(11-8)13(2)3/h4-6H,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8427 kcal/mol

Physical Properties
Molecular Weight: 175.235 g/mol	logS: -2.80765	SlogP: 1.93732	Reactive groups: 0

Topological Properties
Globularity: 0.0183296	Sterimol/B1: 2.3771	Sterimol/B2: 2.51216	Sterimol/B3: 2.83908
Sterimol/B4: 5.08502	Sterimol/L: 12.5212

Surface and Volume Properties
Accessible surface: 398.113	Positive charged surface: 297.845	Negative charged surface: 100.269	Volume: 184.75
Hydrophobic surface: 352.569	Hydrophilic surface: 45.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.